(2R)-4-[bis[(3R)-2,2,3,4,4,4-hexafluorobutoxy]methoxy]-1,1,1,2,3,3-hexafluorobutane

C13H10F18O3 — CID 99769513

IUPAC(2R)-4-[bis[(3R)-2,2,3,4,4,4-hexafluorobutoxy]methoxy]-1,1,1,2,3,3-hexafluorobutane
SMILESF[C@@H](C(F)(F)F)C(F)(F)COC(OCC(F)(F)[C@@H](F)C(F)(F)F)OCC(F)(F)[C@@H](F)C(F)(F)F
InChIInChI=1S/C13H10F18O3/c14-4(11(23,24)25)8(17,18)1-32-7(33-2-9(19,20)5(15)12(26,27)28)34-3-10(21,22)6(16)13(29,30)31/h4-7H,1-3H2/t4-,5-,6-/m1/s1
InChIKeyDVVBYYLMMRQXFU-HSUXUTPPSA-N
MW556.18 g/mol
LogP5.93
Rot. Bonds12

About (2R)-4-[bis[(3R)-2,2,3,4,4,4-hexafluorobutoxy]methoxy]-1,1,1,2,3,3-hexafluorobutane

(2R)-4-[bis[(3R)-2,2,3,4,4,4-hexafluorobutoxy]methoxy]-1,1,1,2,3,3-hexafluorobutane (PubChem CID 99769513) has the molecular formula C13H10F18O3 and a molecular weight of 556.18 g/mol. Its IUPAC name is (2R)-4-[bis[(3R)-2,2,3,4,4,4-hexafluorobutoxy]methoxy]-1,1,1,2,3,3-hexafluorobutane.

Molecular Properties

Compound Name(2R)-4-[bis[(3R)-2,2,3,4,4,4-hexafluorobutoxy]methoxy]-1,1,1,2,3,3-hexafluorobutane
PubChem CID99769513
Molecular FormulaC13H10F18O3
Molecular Weight556.18 g/mol
Exact Mass556.03
IUPAC Name(2R)-4-[bis[(3R)-2,2,3,4,4,4-hexafluorobutoxy]methoxy]-1,1,1,2,3,3-hexafluorobutane
SMILESF[C@@H](C(F)(F)F)C(F)(F)COC(OCC(F)(F)[C@@H](F)C(F)(F)F)OCC(F)(F)[C@@H](F)C(F)(F)F
InChIInChI=1S/C13H10F18O3/c14-4(11(23,24)25)8(17,18)1-32-7(33-2-9(19,20)5(15)12(26,27)28)34-3-10(21,22)6(16)13(29,30)31/h4-7H,1-3H2/t4-,5-,6-/m1/s1
InChIKeyDVVBYYLMMRQXFU-HSUXUTPPSA-N
XLogP5.93
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.18
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-[(1S)-1-butoxyethoxy]-1,1,1,2,3,3-hexafluorobutane
CID 98041582
(2S)-1,1,1,2,3,3-hexafluoro-4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]butane
CID 98454452
(2R)-1,1,1,2,3,3-hexafluoro-4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]butane
CID 98454448
2,2,4,4,6,6-hexakis(2,2,3,4,4,4-hexafluorobutoxy)-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium
CID 57148375
[(3S)-2,2,3,4,4,4-hexafluorobutyl] methanesulfonate
CID 98041542
2,2,3,4,4,4-hexafluorobutyl carbonochloridate
CID 112758175
2,2,3,4,4,4-hexafluorobutan-1-ol
CID 533990
4-(2,2,3,4,4,4-hexafluorobutoxy)phenol
CID 112758210
3-(2,2,3,4,4,4-hexafluorobutoxy)propane-1,2-diol
CID 112758141
1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
CID 91739714
5-bromo-1,1,1,2,3,3-hexafluoropentane
CID 154143021
2,2,3,4,4,4-hexafluorobutyl propan-2-yl carbonate
CID 112758191

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[bis[(3R)-2,2,3,4,4,4-hexafluorobutoxy]methoxy]-1,1,1,2,3,3-hexafluorobutane?
The IUPAC name of (2R)-4-[bis[(3R)-2,2,3,4,4,4-hexafluorobutoxy]methoxy]-1,1,1,2,3,3-hexafluorobutane (CID 99769513) is (2R)-4-[bis[(3R)-2,2,3,4,4,4-hexafluorobutoxy]methoxy]-1,1,1,2,3,3-hexafluorobutane.
What is the SMILES notation for (2R)-4-[bis[(3R)-2,2,3,4,4,4-hexafluorobutoxy]methoxy]-1,1,1,2,3,3-hexafluorobutane?
The canonical SMILES for (2R)-4-[bis[(3R)-2,2,3,4,4,4-hexafluorobutoxy]methoxy]-1,1,1,2,3,3-hexafluorobutane is F[C@@H](C(F)(F)F)C(F)(F)COC(OCC(F)(F)[C@@H](F)C(F)(F)F)OCC(F)(F)[C@@H](F)C(F)(F)F.
What is the InChIKey of (2R)-4-[bis[(3R)-2,2,3,4,4,4-hexafluorobutoxy]methoxy]-1,1,1,2,3,3-hexafluorobutane?
The InChIKey is DVVBYYLMMRQXFU-HSUXUTPPSA-N. The full InChI is InChI=1S/C13H10F18O3/c14-4(11(23,24)25)8(17,18)1-32-7(33-2-9(19,20)5(15)12(26,27)28)34-3-10(21,22)6(16)13(29,30)31/h4-7H,1-3H2/t4-,5-,6-/m1/s1.
What are the key properties of (2R)-4-[bis[(3R)-2,2,3,4,4,4-hexafluorobutoxy]methoxy]-1,1,1,2,3,3-hexafluorobutane?
(2R)-4-[bis[(3R)-2,2,3,4,4,4-hexafluorobutoxy]methoxy]-1,1,1,2,3,3-hexafluorobutane has a molecular weight of 556.18 g/mol, XLogP of 5.93, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[bis[(3R)-2,2,3,4,4,4-hexafluorobutoxy]methoxy]-1,1,1,2,3,3-hexafluorobutane is sourced from PubChem (CID 99769513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).